ソフトウェア 名称 バージョン 分類 NB PHENIX1.8.2_1309精密化 Show PDB_EXTRACT3.11 データ抽出 Show MAR345dtbデータ収集 HKL-2000データ削減 HKL-2000データスケーリング AMoRE位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.08→19.017 Å / Occupancy max : 1 / Occupancy min : 0.78 / SU ML : 0.16 / σ(F) : 0.07 / 位相誤差 : 23.14 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2362 693 5.04 % Rwork 0.1927 - - obs 0.195 13751 95.87 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL原子変位パラメータ Biso mean : 38.2752 Å2 精密化ステップ サイクル : LAST / 解像度 : 2.08→19.017 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1837 0 76 251 2164
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.004 1959 X-RAY DIFFRACTION f_angle_d0.861 2607 X-RAY DIFFRACTION f_dihedral_angle_d12.944 734 X-RAY DIFFRACTION f_chiral_restr0.059 265 X-RAY DIFFRACTION f_plane_restr0.004 328
LS精密化 シェル 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.0801-2.2404 0.2642 141 0.2167 2599 X-RAY DIFFRACTION 96 2.2404-2.4655 0.2462 142 0.2005 2669 X-RAY DIFFRACTION 98 2.4655-2.8212 0.2533 144 0.2029 2628 X-RAY DIFFRACTION 97 2.8212-3.5507 0.2239 137 0.1917 2643 X-RAY DIFFRACTION 96 3.5507-19.0175 0.2223 129 0.1771 2519 X-RAY DIFFRACTION 91
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 17) 大きな表を隠す ID L11 (°2 )L12 (°2 )L13 (°2 )L22 (°2 )L23 (°2 )L33 (°2 )S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2 )T12 (Å2 )T13 (Å2 )T22 (Å2 )T23 (Å2 )T33 (Å2 )Origin x (Å)Origin y (Å)Origin z (Å)1 0.5656 -0.0718 -0.8503 0.0978 -0.0368 1.1167 -0.0232 0.1503 -0.1679 -0.3329 -0.0002 -0.0425 0.154 -0.1818 -0.0017 0.1869 0.019 -0.0162 0.1651 0.0072 0.1495 5.668 -3.8462 -14.1441 2 0.3843 0.0014 0.3713 0.7529 0.2619 0.2169 -0.2616 -0.2586 -0.0173 0.0073 0.2407 -0.1261 -0.446 0.0474 -0.0007 0.2052 0.0078 0.0122 0.1933 0.0068 0.1585 10.0144 6.7924 -7.6769 3 0.202 -0.1013 -0.092 0.3428 -0.2485 0.3497 -0.0644 -0.0007 -0.2539 -0.5462 -0.2095 -0.87 0.207 0.4157 -0.0327 0.2561 0.0557 0.0625 0.3283 0.0617 0.3437 22.749 1.298 -4.657 4 0.1086 0.0504 -0.0908 0.1149 0.1401 0.409 0.1263 -0.0918 -0.7048 0.1208 -0.1958 -0.1377 0.2227 0.0321 -0.0127 0.2246 0.0012 -0.0423 0.2216 0.0281 0.2593 16.235 -10.305 -10.851 5 0.4097 -0.0852 -0.5279 0.5175 -0.0263 0.8583 0.0645 -0.0535 0.058 -0.0819 -0.0359 -0.106 -0.0735 -0.0636 0.0141 0.1368 0.024 -0.0048 0.1389 -0.0063 0.1618 13.057 -8.695 -4.155 6 1.1629 0.5333 -0.3641 2.4725 -0.5584 0.2052 -0.8636 -0.3296 0.0407 -1.186 0.5637 0.0487 -0.2944 0.587 -0.0427 0.3675 -0.0862 -0.0455 0.4229 0.0135 0.1859 -2.796 0.086 -6.467 7 0.0795 -0.0871 0.0278 0.0485 0.0094 0.0063 0.0959 0.1868 0.027 0.1843 0.1477 -0.2393 -0.1181 0.4922 0.0004 0.3944 0.0365 -0.0188 0.2106 -0.0535 0.316 -1.644 8.586 -16.738 8 0.4484 -0.2696 0.7998 0.3002 -0.1523 2.8012 -0.1023 -0.0836 0.1401 0.1487 -0.0292 0.2038 -0.0236 -0.0542 0.0227 0.145 -0.0421 0.0408 0.1538 -0.0111 0.2117 13.4041 14.4997 -27.6276 9 0.3378 0.418 0.204 0.9521 0.2693 0.1636 -0.0288 -0.1659 -0.0955 0.6689 0.0423 0.7262 0.2873 0.0052 -0.0065 0.2289 -0.036 0.0312 0.2254 0.0245 0.1571 6.7213 5.0039 -28.9111 10 0.0169 0.0042 0.0299 0.0035 0.0071 0.0332 -0.1079 -0.4044 -0.0943 0.6836 -0.151 -0.1844 0.0464 0.0567 0.0004 0.3057 -0.0258 0.0534 0.2543 0.0165 0.4291 13.9652 -1.6225 -26.8034 11 0.2413 0.2201 -0.6667 0.2506 -0.6893 2.0957 0.0901 -0.102 -0.0079 0.3641 0.1213 -0.063 0.2238 -0.2734 0.0461 0.2489 0.0075 -0.0009 0.1995 -0.0348 0.2719 15.507 -6.069 -31.738 12 0.2569 -0.1694 0.0014 0.1364 0.0933 0.119 -0.1248 0.4656 -0.1641 -0.1693 0.0806 -0.2394 -0.0675 0.1189 -0.0004 0.1828 0.0192 -0.0101 0.1785 0.0124 0.1941 19.2602 1.8732 -33.2393 13 0.4209 -0.2505 -0.2123 0.2995 -0.059 0.2471 0.0542 -0.2538 0.5515 0.788 -0.1173 -0.4935 -0.1082 0.0134 0.0072 0.3695 -0.0015 -0.0939 0.2836 0.0418 0.2162 30.775 6.678 -27.058 14 0.0853 0.0237 0.1793 0.0108 0.0202 0.3218 0.1394 0.5512 0.4404 -0.0836 -0.2286 -0.1668 0.2559 0.2136 -0.029 0.1477 -0.0199 -0.0403 0.1877 0.0576 0.306 20.651 17.611 -26.737 15 0.2951 0.3427 0.3548 0.4136 -0.2462 0.9045 -0.1432 0.2984 -0.0716 0.0056 0.0931 -0.0511 -0.0939 0.0412 -0.0278 0.1374 -0.0124 0.0075 0.1132 -0.0013 0.1544 21.912 14.657 -32.606 16 0.2753 0.1148 0.2896 0.7713 0.2325 0.2684 -0.0419 -0.6505 -0.1781 0.424 0.1269 0.4616 0.0856 -0.1485 -0.039 0.391 -0.0928 0.0832 0.2863 -0.0234 0.2588 5.838 4.726 -38.973 17 0.1852 -0.3605 0.1052 1.4334 -0.4774 1.5275 -0.5649 -0.0375 -1.0544 0.3921 -0.0419 -0.3992 0.2957 0.3919 -0.7272 0.2882 0.0028 0.0887 0.2583 -0.0251 0.4829 3.124 -3.45 -30.104
精密化 TLSグループ 大きな表を表示 (4 x 17) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 (CHAIN A AND RESID 1:26)2 X-RAY DIFFRACTION 2 (CHAIN A AND RESID 27:53)3 X-RAY DIFFRACTION 3 (CHAIN A AND RESID 57:61)4 X-RAY DIFFRACTION 4 (CHAIN A AND RESID 67:79)5 X-RAY DIFFRACTION 5 (CHAIN A AND RESID 80:107)6 X-RAY DIFFRACTION 6 (CHAIN A AND RESID 108:114)7 X-RAY DIFFRACTION 7 (CHAIN A AND RESID 115:121)8 X-RAY DIFFRACTION 8 (CHAIN B AND RESID 1:13)9 X-RAY DIFFRACTION 9 (CHAIN B AND RESID 15:26)10 X-RAY DIFFRACTION 10 (CHAIN B AND RESID 27:31)11 X-RAY DIFFRACTION 11 (CHAIN B AND RESID 32:38)12 X-RAY DIFFRACTION 12 (CHAIN B AND RESID 39:53)13 X-RAY DIFFRACTION 13 (CHAIN B AND RESID 57:61)14 X-RAY DIFFRACTION 14 (CHAIN B AND RESID 67:79)15 X-RAY DIFFRACTION 15 (CHAIN B AND RESID 80:107)16 X-RAY DIFFRACTION 16 (CHAIN B AND RESID 108:114)17 X-RAY DIFFRACTION 17 (CHAIN B AND RESID 115:121)